4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide

C19H23BrN2OS — CID 53322289

IUPAC4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Br)cc2)n1CC1CC1
InChIInChI=1S/C19H23BrN2OS/c1-12-16(19(2,3)4)24-18(22(12)11-13-5-6-13)21-17(23)14-7-9-15(20)10-8-14/h7-10,13H,5-6,11H2,1-4H3/b21-18-
InChIKeyPGXRCPQSIPAYNM-UZYVYHOESA-N
MW407.38 g/mol
LogP5.07
Rot. Bonds3

About 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide

4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 53322289) has the molecular formula C19H23BrN2OS and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID53322289
Molecular FormulaC19H23BrN2OS
Molecular Weight407.38 g/mol
Exact Mass406.07
IUPAC Name4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Br)cc2)n1CC1CC1
InChIInChI=1S/C19H23BrN2OS/c1-12-16(19(2,3)4)24-18(22(12)11-13-5-6-13)21-17(23)14-7-9-15(20)10-8-14/h7-10,13H,5-6,11H2,1-4H3/b21-18-
InChIKeyPGXRCPQSIPAYNM-UZYVYHOESA-N
XLogP5.07
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-bromo-N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 44443139
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-2-(trifluoromethyl)benzamide
CID 44443144
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 24779731
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 44443136
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-methylbenzamide
CID 44443141
N-(3-(cyclopropylmethyl)-5-isopropyl-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443153
N-[4-(4-bromophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 73669678
4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 71528576
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-fluorobenzamide
CID 44443137
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethyl)benzamide
CID 44443145
(4-bromophenyl)(2-((3-methylbenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 3528448
(4-Bromophenyl)-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)methanone
CID 4131479

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide (CID 53322289) is 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Br)cc2)n1CC1CC1.
What is the InChIKey of 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is PGXRCPQSIPAYNM-UZYVYHOESA-N. The full InChI is InChI=1S/C19H23BrN2OS/c1-12-16(19(2,3)4)24-18(22(12)11-13-5-6-13)21-17(23)14-7-9-15(20)10-8-14/h7-10,13H,5-6,11H2,1-4H3/b21-18-.
What are the key properties of 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 407.38 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 53322289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).