6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine

C16H11ClN4S2 — CID 108779956

IUPAC6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCc3csc(-c4cccnc4)n3)sc2c1
InChIInChI=1S/C16H11ClN4S2/c17-11-3-4-13-14(6-11)23-16(21-13)19-8-12-9-22-15(20-12)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,21)
InChIKeyVDKRCLNJRJCNGC-UHFFFAOYSA-N
MW358.88 g/mol
LogP5.08
Rot. Bonds4

About 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine

6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 108779956) has the molecular formula C16H11ClN4S2 and a molecular weight of 358.88 g/mol. Its IUPAC name is 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID108779956
Molecular FormulaC16H11ClN4S2
Molecular Weight358.88 g/mol
Exact Mass358.01
IUPAC Name6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCc3csc(-c4cccnc4)n3)sc2c1
InChIInChI=1S/C16H11ClN4S2/c17-11-3-4-13-14(6-11)23-16(21-13)19-8-12-9-22-15(20-12)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,21)
InChIKeyVDKRCLNJRJCNGC-UHFFFAOYSA-N
XLogP5.08
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.88
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-methoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 108779961
6-chloro-2-methyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779955
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204586
1-(3-chlorophenyl)-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784338
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
4-chloro-N-[2-oxo-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]ethyl]benzamide
CID 108770883
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
N-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 52511288
6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779975
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380035

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine (CID 108779956) is 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine is Clc1ccc2nc(NCc3csc(-c4cccnc4)n3)sc2c1.
What is the InChIKey of 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is VDKRCLNJRJCNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S2/c17-11-3-4-13-14(6-11)23-16(21-13)19-8-12-9-22-15(20-12)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,21).
What are the key properties of 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 358.88 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108779956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).