1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane

C24H31NOS2 — CID 169104011

IUPAC1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane
SMILESCC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)s1.CCC.CCC
InChIInChI=1S/C18H15NOS2.2C3H8/c1-13(20)12-21-18-19-16(14-8-4-2-5-9-14)17(22-18)15-10-6-3-7-11-15;2*1-3-2/h2-11H,12H2,1H3;2*3H2,1-2H3
InChIKeyNMBMCQAQAPVQIF-UHFFFAOYSA-N
MW413.65 g/mol
LogP7.99
Rot. Bonds5

About 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane

1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane (PubChem CID 169104011) has the molecular formula C24H31NOS2 and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane.

Molecular Properties

Compound Name1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane
PubChem CID169104011
Molecular FormulaC24H31NOS2
Molecular Weight413.65 g/mol
Exact Mass413.18
IUPAC Name1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane
SMILESCC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)s1.CCC.CCC
InChIInChI=1S/C18H15NOS2.2C3H8/c1-13(20)12-21-18-19-16(14-8-4-2-5-9-14)17(22-18)15-10-6-3-7-11-15;2*1-3-2/h2-11H,12H2,1H3;2*3H2,1-2H3
InChIKeyNMBMCQAQAPVQIF-UHFFFAOYSA-N
XLogP7.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 54440885
2-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 54224209
4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 13491147
7-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]heptanamide
CID 54374402
2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21408453
2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 21408440
2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 21408730
N-(2-bromo-4,6-difluorophenyl)-2-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 23771975
1-[(2-methyl-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)sulfanyl]propan-2-one
CID 51700685
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CID 14148636

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane?
The IUPAC name of 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane (CID 169104011) is 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane.
What is the SMILES notation for 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane?
The canonical SMILES for 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane is CC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)s1.CCC.CCC.
What is the InChIKey of 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane?
The InChIKey is NMBMCQAQAPVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS2.2C3H8/c1-13(20)12-21-18-19-16(14-8-4-2-5-9-14)17(22-18)15-10-6-3-7-11-15;2*1-3-2/h2-11H,12H2,1H3;2*3H2,1-2H3.
What are the key properties of 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane?
1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane has a molecular weight of 413.65 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane is sourced from PubChem (CID 169104011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).