(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C19H18N4O4S2 — CID 56572225

IUPAC(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H18N4O4S2/c1-12(24)20-15-8-9-16-17(11-15)28-19(21-16)22-18(25)10-5-13-3-6-14(7-4-13)23-29(2,26)27/h3-11,23H,1-2H3,(H,20,24)(H,21,22,25)/b10-5+
InChIKeyYXGGACBCWMRHCE-BJMVGYQFSA-N
MW430.51 g/mol
LogP3.28
Rot. Bonds6

About (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 56572225) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID56572225
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H18N4O4S2/c1-12(24)20-15-8-9-16-17(11-15)28-19(21-16)22-18(25)10-5-13-3-6-14(7-4-13)23-29(2,26)27/h3-11,23H,1-2H3,(H,20,24)(H,21,22,25)/b10-5+
InChIKeyYXGGACBCWMRHCE-BJMVGYQFSA-N
XLogP3.28
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 60557676
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 76870485
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6056994

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 56572225) is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CC(=O)Nc1ccc2nc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is YXGGACBCWMRHCE-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-12(24)20-15-8-9-16-17(11-15)28-19(21-16)22-18(25)10-5-13-3-6-14(7-4-13)23-29(2,26)27/h3-11,23H,1-2H3,(H,20,24)(H,21,22,25)/b10-5+.
What are the key properties of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 56572225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).