1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

C14H12ClN3OS2 — CID 121082441

IUPAC1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NCc3cccs3)nc12
InChIInChI=1S/C14H12ClN3OS2/c1-8-10(15)4-5-11-12(8)17-14(21-11)18-13(19)16-7-9-3-2-6-20-9/h2-6H,7H2,1H3,(H2,16,17,18,19)
InChIKeyUNMVUCWSMDXNCF-UHFFFAOYSA-N
MW337.86 g/mol
LogP4.64
Rot. Bonds3

About 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 121082441) has the molecular formula C14H12ClN3OS2 and a molecular weight of 337.86 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID121082441
Molecular FormulaC14H12ClN3OS2
Molecular Weight337.86 g/mol
Exact Mass337.01
IUPAC Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NCc3cccs3)nc12
InChIInChI=1S/C14H12ClN3OS2/c1-8-10(15)4-5-11-12(8)17-14(21-11)18-13(19)16-7-9-3-2-6-20-9/h2-6H,7H2,1H3,(H2,16,17,18,19)
InChIKeyUNMVUCWSMDXNCF-UHFFFAOYSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080808
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082867
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082419
1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
CID 121082431
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylbutanamide
CID 35569941
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-cyclohexylurea
CID 121080787
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide
CID 41341372
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
1-(3-methyl-2-pyridinyl)-3-(thiophen-2-ylmethyl)urea
CID 47236047

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (CID 121082441) is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is Cc1c(Cl)ccc2sc(NC(=O)NCc3cccs3)nc12.
What is the InChIKey of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is UNMVUCWSMDXNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS2/c1-8-10(15)4-5-11-12(8)17-14(21-11)18-13(19)16-7-9-3-2-6-20-9/h2-6H,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 337.86 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 121082441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).