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

C18H22F2N2O2S2 — CID 71046141

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide
SMILESCc1c(C(C)(C)C)sc(=NS(=O)(=O)c2ccc(F)cc2F)n1CC1CC1
InChIInChI=1S/C18H22F2N2O2S2/c1-11-16(18(2,3)4)25-17(22(11)10-12-5-6-12)21-26(23,24)15-8-7-13(19)9-14(15)20/h7-9,12H,5-6,10H2,1-4H3
InChIKeyDSBXOBAXLRQYEP-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.13
Rot. Bonds4

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

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide (PubChem CID 71046141) has the molecular formula C18H22F2N2O2S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide
PubChem CID71046141
Molecular FormulaC18H22F2N2O2S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide
SMILESCc1c(C(C)(C)C)sc(=NS(=O)(=O)c2ccc(F)cc2F)n1CC1CC1
InChIInChI=1S/C18H22F2N2O2S2/c1-11-16(18(2,3)4)25-17(22(11)10-12-5-6-12)21-26(23,24)15-8-7-13(19)9-14(15)20/h7-9,12H,5-6,10H2,1-4H3
InChIKeyDSBXOBAXLRQYEP-UHFFFAOYSA-N
XLogP4.13
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide (CID 71046141) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide is Cc1c(C(C)(C)C)sc(=NS(=O)(=O)c2ccc(F)cc2F)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide?
The InChIKey is DSBXOBAXLRQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S2/c1-11-16(18(2,3)4)25-17(22(11)10-12-5-6-12)21-26(23,24)15-8-7-13(19)9-14(15)20/h7-9,12H,5-6,10H2,1-4H3.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71046141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).