1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea

C21H18N4O3S3 — CID 46382534

IUPAC1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1
InChIInChI=1S/C21H18N4O3S3/c1-29-16-7-5-6-14(12-16)22-20(26)23-15-10-11-18-19(13-15)30-21(24-18)25-31(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,24,25)(H2,22,23,26)
InChIKeyXMRRPJZXNIPNCL-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.46
Rot. Bonds6

About 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea

1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 46382534) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID46382534
Molecular FormulaC21H18N4O3S3
Molecular Weight470.60 g/mol
Exact Mass470.05
IUPAC Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1
InChIInChI=1S/C21H18N4O3S3/c1-29-16-7-5-6-14(12-16)22-20(26)23-15-10-11-18-19(13-15)30-21(24-18)25-31(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,24,25)(H2,22,23,26)
InChIKeyXMRRPJZXNIPNCL-UHFFFAOYSA-N
XLogP5.46
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395553
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
4-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)benzamide
CID 1253766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea (CID 46382534) is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is XMRRPJZXNIPNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c1-29-16-7-5-6-14(12-16)22-20(26)23-15-10-11-18-19(13-15)30-21(24-18)25-31(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea?
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 470.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46382534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).