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

C19H22ClFN2OS — CID 59865686

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Cl)c2F)n1CC1CC1
InChIInChI=1S/C19H22ClFN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-8-9-12)22-17(24)13-6-5-7-14(20)15(13)21/h5-7,12H,8-10H2,1-4H3/b22-18-
InChIKeyWYSRDYIVHNUDKA-PYCFMQQDSA-N
MW380.92 g/mol
LogP5.10
Rot. Bonds3

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

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide (PubChem CID 59865686) has the molecular formula C19H22ClFN2OS and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide
PubChem CID59865686
Molecular FormulaC19H22ClFN2OS
Molecular Weight380.92 g/mol
Exact Mass380.11
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Cl)c2F)n1CC1CC1
InChIInChI=1S/C19H22ClFN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-8-9-12)22-17(24)13-6-5-7-14(20)15(13)21/h5-7,12H,8-10H2,1-4H3/b22-18-
InChIKeyWYSRDYIVHNUDKA-PYCFMQQDSA-N
XLogP5.10
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide (CID 59865686) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Cl)c2F)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide?
The InChIKey is WYSRDYIVHNUDKA-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H22ClFN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-8-9-12)22-17(24)13-6-5-7-14(20)15(13)21/h5-7,12H,8-10H2,1-4H3/b22-18-.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-chloro-2-fluorobenzamide has a molecular weight of 380.92 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 59865686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).