but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

C19H21ClN4O6S — CID 173232363

IUPACbut-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2cccc(Cl)c2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H17ClN4O2S.C4H4O4/c1-20(2)7-6-17-14(22)12-9-23-15(18-12)19-13(21)10-4-3-5-11(16)8-10;5-3(6)1-2-4(7)8/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,18,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyZVXKWLBXAKFUPJ-UHFFFAOYSA-N
MW468.92 g/mol
LogP2.05
Rot. Bonds8

About but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 173232363) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID173232363
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC Namebut-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2cccc(Cl)c2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H17ClN4O2S.C4H4O4/c1-20(2)7-6-17-14(22)12-9-23-15(18-12)19-13(21)10-4-3-5-11(16)8-10;5-3(6)1-2-4(7)8/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,18,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyZVXKWLBXAKFUPJ-UHFFFAOYSA-N
XLogP2.05
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 173232363) is but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is CN(C)CCNC(=O)c1csc(NC(=O)c2cccc(Cl)c2)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZVXKWLBXAKFUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S.C4H4O4/c1-20(2)7-6-17-14(22)12-9-23-15(18-12)19-13(21)10-4-3-5-11(16)8-10;5-3(6)1-2-4(7)8/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,18,19,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 173232363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).