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

C15H10FN3OS2 — CID 75407069

IUPAC(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2F)sc1C(=O)/C=C/c1csnn1
InChIInChI=1S/C15H10FN3OS2/c1-9-14(13(20)7-6-10-8-21-19-18-10)22-15(17-9)11-4-2-3-5-12(11)16/h2-8H,1H3/b7-6+
InChIKeyKVXLZXBLNSASHB-VOTSOKGWSA-N
MW331.40 g/mol
LogP4.01
Rot. Bonds4

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

(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 75407069) has the molecular formula C15H10FN3OS2 and a molecular weight of 331.40 g/mol. Its IUPAC name is (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID75407069
Molecular FormulaC15H10FN3OS2
Molecular Weight331.40 g/mol
Exact Mass331.02
IUPAC Name(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2F)sc1C(=O)/C=C/c1csnn1
InChIInChI=1S/C15H10FN3OS2/c1-9-14(13(20)7-6-10-8-21-19-18-10)22-15(17-9)11-4-2-3-5-12(11)16/h2-8H,1H3/b7-6+
InChIKeyKVXLZXBLNSASHB-VOTSOKGWSA-N
XLogP4.01
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 97357706
[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53016699
methyl (E)-6-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-6-oxohex-2-enoate
CID 159304761
2-(2-fluorophenyl)-4-methyl-N-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 42537829
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 116887743
1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 71999663
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 123654254
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
4-(2-fluorophenyl)-2-(2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970710

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 75407069) is (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one is Cc1nc(-c2ccccc2F)sc1C(=O)/C=C/c1csnn1.
What is the InChIKey of (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is KVXLZXBLNSASHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H10FN3OS2/c1-9-14(13(20)7-6-10-8-21-19-18-10)22-15(17-9)11-4-2-3-5-12(11)16/h2-8H,1H3/b7-6+.
What are the key properties of (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 331.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 75407069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).