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

C12H9ClN2S2 — CID 164622452

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESClc1ccc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C12H9ClN2S2/c13-12-4-2-10(16-12)7-14-9-1-3-11-8(5-9)6-15-17-11/h1-6,14H,7H2
InChIKeyQSTJCAAKCUEQFH-UHFFFAOYSA-N
MW280.81 g/mol
LogP4.62
Rot. Bonds3

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

N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine (PubChem CID 164622452) has the molecular formula C12H9ClN2S2 and a molecular weight of 280.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
PubChem CID164622452
Molecular FormulaC12H9ClN2S2
Molecular Weight280.81 g/mol
Exact Mass279.99
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESClc1ccc(CNc2ccc3sncc3c2)s1
InChIInChI=1S/C12H9ClN2S2/c13-12-4-2-10(16-12)7-14-9-1-3-11-8(5-9)6-15-17-11/h1-6,14H,7H2
InChIKeyQSTJCAAKCUEQFH-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.81
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164613314
N-[1-(5-chloro-1,3-thiazol-2-yl)ethyl]-1,2-benzothiazol-5-amine
CID 164613198
N-[(5-chlorothiadiazol-4-yl)methyl]-1,2-benzothiazol-5-amine
CID 164628708
5-[(1,2-Benzothiazol-5-ylamino)methyl]thiophene-2-carbonitrile
CID 164611856
N-[2-(5-chloro-1,3-thiazol-2-yl)propan-2-yl]-1,2-benzothiazol-5-amine
CID 164613897
N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164614257
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164614975
N-ethyl-1,2-benzothiazol-5-amine
CID 89221507
N-methyl-1,2-benzothiazol-5-amine
CID 122640244
N-propan-2-yl-1,2-benzothiazol-5-amine
CID 131106528
1,2-Benzothiazol-5-amine;2,3-dimethylthiophene
CID 142091740
3-chloro-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-1,2-benzothiazol-6-amine
CID 175299868

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine (CID 164622452) is N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine is Clc1ccc(CNc2ccc3sncc3c2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine?
The InChIKey is QSTJCAAKCUEQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S2/c13-12-4-2-10(16-12)7-14-9-1-3-11-8(5-9)6-15-17-11/h1-6,14H,7H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine?
N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine has a molecular weight of 280.81 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 164622452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).