N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C85H62Cl3FN18S7 — CID 158896492

About N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 158896492) has the molecular formula C85H62Cl3FN18S7 and a molecular weight of 1685.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• PubChem CID: 158896492
• Molecular Formula: C85H62Cl3FN18S7
• Molecular Weight: 1685.38 g/mol
• Exact Mass: 1682.25
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• SMILES: CC1Sc2ccc(Cl)cc2-c2nc(Nc3nc4ccccc4s3)ncc21.Cc1csc(Nc2ncc3c(n2)-c2cc(Cl)ccc2SC3C)n1.Clc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cn1.Fc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1.c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
• InChI: InChI=1S/C19H13ClN4S2.C17H12FN3S.C17H13N3S.C16H13ClN4S2.C16H11ClN4S/c1-10-13-9-21-18(24-19-22-14-4-2-3-5-16(14)26-19)23-17(13)12-8-11(20)6-7-15(12)25-10;18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17;1-2-6-13(7-3-1)19-17-18-10-12-11-21-15-9-5-4-8-14(15)16(12)20-17;1-8-7-22-16(19-8)21-15-18-6-12-9(2)23-13-4-3-10(17)5-11(13)14(12)20-15;17-14-6-5-11(8-18-14)20-16-19-7-10-9-22-13-4-2-1-3-12(13)15(10)21-16/h2-10H,1H3,(H,21,22,23,24);1-9H,10H2,(H,19,20,21);1-10H,11H2,(H,18,19,20);3-7,9H,1-2H3,(H,18,19,20,21);1-8H,9H2,(H,19,20,21)
• InChIKey: JEWYQGIQIZHXNY-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 227.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.38
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 158896492) is N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine is CC1Sc2ccc(Cl)cc2-c2nc(Nc3nc4ccccc4s3)ncc21.Cc1csc(Nc2ncc3c(n2)-c2cc(Cl)ccc2SC3C)n1.Clc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cn1.Fc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1.c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine?

The InChIKey is JEWYQGIQIZHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4S2.C17H12FN3S.C17H13N3S.C16H13ClN4S2.C16H11ClN4S/c1-10-13-9-21-18(24-19-22-14-4-2-3-5-16(14)26-19)23-17(13)12-8-11(20)6-7-15(12)25-10;18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17;1-2-6-13(7-3-1)19-17-18-10-12-11-21-15-9-5-4-8-14(15)16(12)20-17;1-8-7-22-16(19-8)21-15-18-6-12-9(2)23-13-4-3-10(17)5-11(13)14(12)20-15;17-14-6-5-11(8-18-14)20-16-19-7-10-9-22-13-4-2-1-3-12(13)15(10)21-16/h2-10H,1H3,(H,21,22,23,24);1-9H,10H2,(H,19,20,21);1-10H,11H2,(H,18,19,20);3-7,9H,1-2H3,(H,18,19,20,21);1-8H,9H2,(H,19,20,21).

What are the key properties of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine?

N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 1685.38 g/mol, XLogP of 25.46, 10 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine;9-chloro-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(6-chloro-3-pyridinyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-(4-fluorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine;N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158896492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).