N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide

C18H21ClN4O2S — CID 72685916

IUPACN-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)Nc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C18H21ClN4O2S/c1-4-5-11(2)17(25)23-10-26-9-15(23)16(24)21-18-20-13-8-12(19)6-7-14(13)22(18)3/h5-8,15H,4,9-10H2,1-3H3,(H,20,21,24)
InChIKeyNATFXYDXXHMPKA-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.42
Rot. Bonds4

About N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide

N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 72685916) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID72685916
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)Nc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C18H21ClN4O2S/c1-4-5-11(2)17(25)23-10-26-9-15(23)16(24)21-18-20-13-8-12(19)6-7-14(13)22(18)3/h5-8,15H,4,9-10H2,1-3H3,(H,20,21,24)
InChIKeyNATFXYDXXHMPKA-UHFFFAOYSA-N
XLogP3.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide (CID 72685916) is N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide is CCC=C(C)C(=O)N1CSCC1C(=O)Nc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NATFXYDXXHMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-4-5-11(2)17(25)23-10-26-9-15(23)16(24)21-18-20-13-8-12(19)6-7-14(13)22(18)3/h5-8,15H,4,9-10H2,1-3H3,(H,20,21,24).
What are the key properties of N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1-methylbenzimidazol-2-yl)-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 72685916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).