N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C19H13ClN4S2 — CID 11474974

IUPACN-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCC1Sc2ccc(Cl)cc2-c2nc(Nc3nc4ccccc4s3)ncc21
InChIInChI=1S/C19H13ClN4S2/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/h2-10H,1H3,(H,21,22,23,24)
InChIKeyTVDWKGACCOCOEA-UHFFFAOYSA-N
MW396.93 g/mol
LogP6.32
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-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 (PubChem CID 11474974) has the molecular formula C19H13ClN4S2 and a molecular weight of 396.93 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID11474974
Molecular FormulaC19H13ClN4S2
Molecular Weight396.93 g/mol
Exact Mass396.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCC1Sc2ccc(Cl)cc2-c2nc(Nc3nc4ccccc4s3)ncc21
InChIInChI=1S/C19H13ClN4S2/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/h2-10H,1H3,(H,21,22,23,24)
InChIKeyTVDWKGACCOCOEA-UHFFFAOYSA-N
XLogP6.32
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 11474974) is N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-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?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine is CC1Sc2ccc(Cl)cc2-c2nc(Nc3nc4ccccc4s3)ncc21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is TVDWKGACCOCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4S2/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/h2-10H,1H3,(H,21,22,23,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-9-chloro-5-methyl-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 has a molecular weight of 396.93 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11474974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).