butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole

C29H39NS — CID 142919869

IUPACbutane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole
SMILESC=C(C)C1=C(C)C(C2CCCC2)C(c2csc(-c3cccc(CC)c3)n2)=C1.CCCC
InChIInChI=1S/C25H29NS.C4H10/c1-5-18-9-8-12-20(13-18)25-26-23(15-27-25)22-14-21(16(2)3)17(4)24(22)19-10-6-7-11-19;1-3-4-2/h8-9,12-15,19,24H,2,5-7,10-11H2,1,3-4H3;3-4H2,1-2H3
InChIKeyDGOTVYXGKSLVCC-UHFFFAOYSA-N
MW433.71 g/mol
LogP9.27
Rot. Bonds6

About butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole

butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole (PubChem CID 142919869) has the molecular formula C29H39NS and a molecular weight of 433.71 g/mol. Its IUPAC name is butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole.

Molecular Properties

Compound Namebutane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole
PubChem CID142919869
Molecular FormulaC29H39NS
Molecular Weight433.71 g/mol
Exact Mass433.28
IUPAC Namebutane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole
SMILESC=C(C)C1=C(C)C(C2CCCC2)C(c2csc(-c3cccc(CC)c3)n2)=C1.CCCC
InChIInChI=1S/C25H29NS.C4H10/c1-5-18-9-8-12-20(13-18)25-26-23(15-27-25)22-14-21(16(2)3)17(4)24(22)19-10-6-7-11-19;1-3-4-2/h8-9,12-15,19,24H,2,5-7,10-11H2,1,3-4H3;3-4H2,1-2H3
InChIKeyDGOTVYXGKSLVCC-UHFFFAOYSA-N
XLogP9.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole?
The IUPAC name of butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole (CID 142919869) is butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole.
What is the SMILES notation for butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole?
The canonical SMILES for butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole is C=C(C)C1=C(C)C(C2CCCC2)C(c2csc(-c3cccc(CC)c3)n2)=C1.CCCC.
What is the InChIKey of butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole?
The InChIKey is DGOTVYXGKSLVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NS.C4H10/c1-5-18-9-8-12-20(13-18)25-26-23(15-27-25)22-14-21(16(2)3)17(4)24(22)19-10-6-7-11-19;1-3-4-2/h8-9,12-15,19,24H,2,5-7,10-11H2,1,3-4H3;3-4H2,1-2H3.
What are the key properties of butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole?
butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole has a molecular weight of 433.71 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-(5-cyclopentyl-4-methyl-3-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)-2-(3-ethylphenyl)-1,3-thiazole is sourced from PubChem (CID 142919869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).