1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea

C16H15ClN4O4S2 — CID 46382087

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2sc(NS(C)(=O)=O)nc2c1
InChIInChI=1S/C16H15ClN4O4S2/c1-25-13-5-3-9(17)7-11(13)19-15(22)18-10-4-6-14-12(8-10)20-16(26-14)21-27(2,23)24/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyKUQTTZXXXAHUNX-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.97
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea

1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea (PubChem CID 46382087) has the molecular formula C16H15ClN4O4S2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea
PubChem CID46382087
Molecular FormulaC16H15ClN4O4S2
Molecular Weight426.91 g/mol
Exact Mass426.02
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2sc(NS(C)(=O)=O)nc2c1
InChIInChI=1S/C16H15ClN4O4S2/c1-25-13-5-3-9(17)7-11(13)19-15(22)18-10-4-6-14-12(8-10)20-16(26-14)21-27(2,23)24/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyKUQTTZXXXAHUNX-UHFFFAOYSA-N
XLogP3.97
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382427
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 121086658
1-(2-chlorophenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382418
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
1-(5-chloro-2-methoxyphenyl)-3-(1H-indazol-6-yl)urea
CID 108875557
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diethoxyphenyl)urea
CID 108875508
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
CID 167223525
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513
1-(5-chloro-2-methoxyphenyl)-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372695
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea (CID 46382087) is 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1ccc2sc(NS(C)(=O)=O)nc2c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea?
The InChIKey is KUQTTZXXXAHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S2/c1-25-13-5-3-9(17)7-11(13)19-15(22)18-10-4-6-14-12(8-10)20-16(26-14)21-27(2,23)24/h3-8H,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea has a molecular weight of 426.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea is sourced from PubChem (CID 46382087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).