1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea

C25H20N4O4S2 — CID 162395384

IUPAC1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc5ccccc5c4)sc3c2)c1
InChIInChI=1S/C25H20N4O4S2/c1-33-20-8-4-7-18(14-20)26-24(30)27-19-10-12-22-23(15-19)34-25(28-22)29-35(31,32)21-11-9-16-5-2-3-6-17(16)13-21/h2-15H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyQBUFBWCTRSCGHW-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.90
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea

1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea (PubChem CID 162395384) has the molecular formula C25H20N4O4S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
PubChem CID162395384
Molecular FormulaC25H20N4O4S2
Molecular Weight504.59 g/mol
Exact Mass504.09
IUPAC Name1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc5ccccc5c4)sc3c2)c1
InChIInChI=1S/C25H20N4O4S2/c1-33-20-8-4-7-18(14-20)26-24(30)27-19-10-12-22-23(15-19)34-25(28-22)29-35(31,32)21-11-9-16-5-2-3-6-17(16)13-21/h2-15H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyQBUFBWCTRSCGHW-UHFFFAOYSA-N
XLogP5.90
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395553
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027
1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382427
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
CID 11684784
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea (CID 162395384) is 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea is COc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc5ccccc5c4)sc3c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The InChIKey is QBUFBWCTRSCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S2/c1-33-20-8-4-7-18(14-20)26-24(30)27-19-10-12-22-23(15-19)34-25(28-22)29-35(31,32)21-11-9-16-5-2-3-6-17(16)13-21/h2-15H,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea has a molecular weight of 504.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 162395384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).