1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea

C15H12ClN3OS — CID 41328118

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)9-17-14(20)19-15-18-12-7-3-4-8-13(12)21-15/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyLLRLIYPVAGVELG-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.27
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea (PubChem CID 41328118) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
PubChem CID41328118
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)9-17-14(20)19-15-18-12-7-3-4-8-13(12)21-15/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyLLRLIYPVAGVELG-UHFFFAOYSA-N
XLogP4.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793
2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
CID 87653952
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea (CID 41328118) is 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea is O=C(NCc1ccccc1Cl)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea?
The InChIKey is LLRLIYPVAGVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)9-17-14(20)19-15-18-12-7-3-4-8-13(12)21-15/h1-8H,9H2,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea has a molecular weight of 317.80 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea is sourced from PubChem (CID 41328118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).