3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine

C19H15ClN2S2 — CID 175299868

IUPAC3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine
SMILESCc1ccc(-c2ccc(CNc3ccc4c(Cl)nsc4c3)s2)cc1
InChIInChI=1S/C19H15ClN2S2/c1-12-2-4-13(5-3-12)17-9-7-15(23-17)11-21-14-6-8-16-18(10-14)24-22-19(16)20/h2-10,21H,11H2,1H3
InChIKeyJLXJZRLMBIXKMO-UHFFFAOYSA-N
MW370.93 g/mol
LogP6.60
Rot. Bonds4

About 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine

3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine (PubChem CID 175299868) has the molecular formula C19H15ClN2S2 and a molecular weight of 370.93 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine
PubChem CID175299868
Molecular FormulaC19H15ClN2S2
Molecular Weight370.93 g/mol
Exact Mass370.04
IUPAC Name3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine
SMILESCc1ccc(-c2ccc(CNc3ccc4c(Cl)nsc4c3)s2)cc1
InChIInChI=1S/C19H15ClN2S2/c1-12-2-4-13(5-3-12)17-9-7-15(23-17)11-21-14-6-8-16-18(10-14)24-22-19(16)20/h2-10,21H,11H2,1H3
InChIKeyJLXJZRLMBIXKMO-UHFFFAOYSA-N
XLogP6.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.93
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164622452

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine?
The IUPAC name of 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine (CID 175299868) is 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine.
What is the SMILES notation for 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine?
The canonical SMILES for 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine is Cc1ccc(-c2ccc(CNc3ccc4c(Cl)nsc4c3)s2)cc1.
What is the InChIKey of 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine?
The InChIKey is JLXJZRLMBIXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2S2/c1-12-2-4-13(5-3-12)17-9-7-15(23-17)11-21-14-6-8-16-18(10-14)24-22-19(16)20/h2-10,21H,11H2,1H3.
What are the key properties of 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine?
3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine has a molecular weight of 370.93 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine is sourced from PubChem (CID 175299868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).