(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

C19H17N3O3S — CID 9030150

IUPAC(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S/c1-12-4-5-16(11-17(12)22(24)25)18(23)7-6-15-10-13(2)21(14(15)3)19-20-8-9-26-19/h4-11H,1-3H3/b7-6+
InChIKeyOUUXPJRYMSVOHM-VOTSOKGWSA-N
MW367.43 g/mol
LogP4.66
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 9030150) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID9030150
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S/c1-12-4-5-16(11-17(12)22(24)25)18(23)7-6-15-10-13(2)21(14(15)3)19-20-8-9-26-19/h4-11H,1-3H3/b7-6+
InChIKeyOUUXPJRYMSVOHM-VOTSOKGWSA-N
XLogP4.66
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9033299
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
(E)-3-(5-bromothiophen-3-yl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 39051077
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 46659800
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one
CID 126817861
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
[2-(cyclopentylamino)-2-oxoethyl] 3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 71901556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 9030150) is (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(C)n(-c3nccs3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is OUUXPJRYMSVOHM-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-4-5-16(11-17(12)22(24)25)18(23)7-6-15-10-13(2)21(14(15)3)19-20-8-9-26-19/h4-11H,1-3H3/b7-6+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 367.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9030150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).