(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one

C16H13N3O2S2 — CID 97357706

IUPAC(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc(C)c(C(=O)/C=C\c3csnn3)s2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-10-15(14(20)8-5-12-9-22-19-18-12)23-16(17-10)11-3-6-13(21-2)7-4-11/h3-9H,1-2H3/b8-5-
InChIKeyZYSHVZWFGUDYNA-YVMONPNESA-N
MW343.43 g/mol
LogP3.87
Rot. Bonds5

About (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one

(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 97357706) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID97357706
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc(C)c(C(=O)/C=C\c3csnn3)s2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-10-15(14(20)8-5-12-9-22-19-18-12)23-16(17-10)11-3-6-13(21-2)7-4-11/h3-9H,1-2H3/b8-5-
InChIKeyZYSHVZWFGUDYNA-YVMONPNESA-N
XLogP3.87
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 75407069
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546
2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 135812128
[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)phenyl] carbamate
CID 174459301
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 75176342
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824912

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 97357706) is (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one is COc1ccc(-c2nc(C)c(C(=O)/C=C\c3csnn3)s2)cc1.
What is the InChIKey of (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is ZYSHVZWFGUDYNA-YVMONPNESA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-10-15(14(20)8-5-12-9-22-19-18-12)23-16(17-10)11-3-6-13(21-2)7-4-11/h3-9H,1-2H3/b8-5-.
What are the key properties of (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 343.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 97357706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).