4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C17H15N5O3S2 — CID 8811379

IUPAC4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1csc(/C(C#N)=C/Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1
InChIInChI=1S/C17H15N5O3S2/c1-11-10-26-17(20-11)13(8-18)9-19-14-3-5-15(6-4-14)27(23,24)22-16-7-12(2)25-21-16/h3-7,9-10,19H,1-2H3,(H,21,22)/b13-9+
InChIKeyMJMOMDWCBYEXLQ-UKTHLTGXSA-N
MW401.47 g/mol
LogP3.53
Rot. Bonds6

About 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 8811379) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID8811379
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1csc(/C(C#N)=C/Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1
InChIInChI=1S/C17H15N5O3S2/c1-11-10-26-17(20-11)13(8-18)9-19-14-3-5-15(6-4-14)27(23,24)22-16-7-12(2)25-21-16/h3-7,9-10,19H,1-2H3,(H,21,22)/b13-9+
InChIKeyMJMOMDWCBYEXLQ-UKTHLTGXSA-N
XLogP3.53
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
CID 5215982
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 8811379) is 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is Cc1csc(/C(C#N)=C/Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1.
What is the InChIKey of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is MJMOMDWCBYEXLQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c1-11-10-26-17(20-11)13(8-18)9-19-14-3-5-15(6-4-14)27(23,24)22-16-7-12(2)25-21-16/h3-7,9-10,19H,1-2H3,(H,21,22)/b13-9+.
What are the key properties of 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 8811379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).