1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea

C14H11ClN4OS — CID 110706299

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-4-11-12(6-10)21-14(18-11)19-13(20)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19,20)
InChIKeyJFFYUQGQBUGHSB-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.67
Rot. Bonds3

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 110706299) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
PubChem CID110706299
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-4-11-12(6-10)21-14(18-11)19-13(20)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19,20)
InChIKeyJFFYUQGQBUGHSB-UHFFFAOYSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 4050389
2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 166922524
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080688
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 136526479
N-(5-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethoxy)benzamide
CID 112832632
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 169288590

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea (CID 110706299) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JFFYUQGQBUGHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-10-3-4-11-12(6-10)21-14(18-11)19-13(20)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19,20).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 318.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 110706299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).