2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

C54H45Cl4N17O5S3 — CID 158917033

About 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (PubChem CID 158917033) has the molecular formula C54H45Cl4N17O5S3 and a molecular weight of 1250.08 g/mol. Its IUPAC name is 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• PubChem CID: 158917033
• Molecular Formula: C54H45Cl4N17O5S3
• Molecular Weight: 1250.08 g/mol
• Exact Mass: 1247.17
• IUPAC Name: 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• SMILES: CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.NCc1ccc2ncsc2c1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)/C2=C\c1ccc[nH]1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)C2.O=Cc1ccc[nH]1
• InChI: InChI=1S/C19H13ClN6OS.C14H10ClN5OS.C8H9Cl2N3O2.C8H8N2S.C5H5NO/c20-16-15-12(7-11-2-1-5-22-11)18(27)26(17(15)25-19(21)24-16)8-10-3-4-13-14(6-10)28-9-23-13;15-12-8-4-11(21)20(13(8)19-14(16)18-12)5-7-1-2-9-10(3-7)22-6-17-9;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;9-4-6-1-2-7-8(3-6)11-5-10-7;7-4-5-2-1-3-6-5/h1-7,9,22H,8H2,(H2,21,24,25);1-3,6H,4-5H2,(H2,16,18,19);2-3H2,1H3,(H2,11,12,13);1-3,5H,4,9H2;1-4,6H/b12-7-
• InChIKey: JHIVUQMNPZFAPY-ZYBMAYOESA-N
• XLogP: 10.20
• TPSA: 335.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1250.08
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The IUPAC name of 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (CID 158917033) is 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

What is the SMILES notation for 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The canonical SMILES for 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.NCc1ccc2ncsc2c1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)/C2=C\c1ccc[nH]1.Nc1nc(Cl)c2c(n1)N(Cc1ccc3ncsc3c1)C(=O)C2.O=Cc1ccc[nH]1.

What is the InChIKey of 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The InChIKey is JHIVUQMNPZFAPY-ZYBMAYOESA-N. The full InChI is InChI=1S/C19H13ClN6OS.C14H10ClN5OS.C8H9Cl2N3O2.C8H8N2S.C5H5NO/c20-16-15-12(7-11-2-1-5-22-11)18(27)26(17(15)25-19(21)24-16)8-10-3-4-13-14(6-10)28-9-23-13;15-12-8-4-11(21)20(13(8)19-14(16)18-12)5-7-1-2-9-10(3-7)22-6-17-9;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;9-4-6-1-2-7-8(3-6)11-5-10-7;7-4-5-2-1-3-6-5/h1-7,9,22H,8H2,(H2,21,24,25);1-3,6H,4-5H2,(H2,16,18,19);2-3H2,1H3,(H2,11,12,13);1-3,5H,4,9H2;1-4,6H/b12-7-;;;;.

What are the key properties of 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde has a molecular weight of 1250.08 g/mol, XLogP of 10.20, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(1,3-benzothiazol-6-ylmethyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;1,3-benzothiazol-6-ylmethanamine;ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 158917033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).