1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea

C15H14N4O3S2 — CID 41364793

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H14N4O3S2/c16-24(21,22)11-7-5-10(6-8-11)9-17-14(20)19-15-18-12-3-1-2-4-13(12)23-15/h1-8H,9H2,(H2,16,21,22)(H2,17,18,19,20)
InChIKeyBYJWPNVUXBJUNE-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.27
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 41364793) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID41364793
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H14N4O3S2/c16-24(21,22)11-7-5-10(6-8-11)9-17-14(20)19-15-18-12-3-1-2-4-13(12)23-15/h1-8H,9H2,(H2,16,21,22)(H2,17,18,19,20)
InChIKeyBYJWPNVUXBJUNE-UHFFFAOYSA-N
XLogP2.27
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)urea
CID 165368097
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604098
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 99635381
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxamide
CID 4785409

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea (CID 41364793) is 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea is NS(=O)(=O)c1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is BYJWPNVUXBJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c16-24(21,22)11-7-5-10(6-8-11)9-17-14(20)19-15-18-12-3-1-2-4-13(12)23-15/h1-8H,9H2,(H2,16,21,22)(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 362.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 41364793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).