1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea

C17H18N4O5S2 — CID 46382427

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC
InChIInChI=1S/C17H18N4O5S2/c1-25-13-7-5-10(8-14(13)26-2)18-16(22)19-11-4-6-12-15(9-11)27-17(20-12)21-28(3,23)24/h4-9H,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyBGQJAHNQMFDDHN-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.33
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea

1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea (PubChem CID 46382427) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
PubChem CID46382427
Molecular FormulaC17H18N4O5S2
Molecular Weight422.49 g/mol
Exact Mass422.07
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC
InChIInChI=1S/C17H18N4O5S2/c1-25-13-7-5-10(8-14(13)26-2)18-16(22)19-11-4-6-12-15(9-11)27-17(20-12)21-28(3,23)24/h4-9H,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyBGQJAHNQMFDDHN-UHFFFAOYSA-N
XLogP3.33
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea
CID 46382087
1-(2-chlorophenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382418
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325858
2-bromo-N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]benzamide
CID 46291167
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
CID 167223525
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea (CID 46382427) is 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea is COc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea?
The InChIKey is BGQJAHNQMFDDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S2/c1-25-13-7-5-10(8-14(13)26-2)18-16(22)19-11-4-6-12-15(9-11)27-17(20-12)21-28(3,23)24/h4-9H,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea has a molecular weight of 422.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).