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

C14H13ClN2S2 — CID 63428032

IUPAC5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1cc(CNc2c(Cl)ccc3scnc23)c(C)s1
InChIInChI=1S/C14H13ClN2S2/c1-8-5-10(9(2)19-8)6-16-13-11(15)3-4-12-14(13)17-7-18-12/h3-5,7,16H,6H2,1-2H3
InChIKeyZINBROPZBLOILZ-UHFFFAOYSA-N
MW308.86 g/mol
LogP5.24
Rot. Bonds3

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

5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 63428032) has the molecular formula C14H13ClN2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
PubChem CID63428032
Molecular FormulaC14H13ClN2S2
Molecular Weight308.86 g/mol
Exact Mass308.02
IUPAC Name5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1cc(CNc2c(Cl)ccc3scnc23)c(C)s1
InChIInChI=1S/C14H13ClN2S2/c1-8-5-10(9(2)19-8)6-16-13-11(15)3-4-12-14(13)17-7-18-12/h3-5,7,16H,6H2,1-2H3
InChIKeyZINBROPZBLOILZ-UHFFFAOYSA-N
XLogP5.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine (CID 63428032) is 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine is Cc1cc(CNc2c(Cl)ccc3scnc23)c(C)s1.
What is the InChIKey of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is ZINBROPZBLOILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S2/c1-8-5-10(9(2)19-8)6-16-13-11(15)3-4-12-14(13)17-7-18-12/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 308.86 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 63428032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).