3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

C17H21N5O4S2 — CID 18550430

IUPAC3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCN(C)CCNC(=O)Nc1snc(C(S)c2cccc(C(=O)O)c2)c1C(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-22(2)7-6-19-17(26)20-15-11(14(18)23)12(21-28-15)13(27)9-4-3-5-10(8-9)16(24)25/h3-5,8,13,27H,6-7H2,1-2H3,(H2,18,23)(H,24,25)(H2,19,20,26)
InChIKeyGDTQVDCNDRNZOJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.64
Rot. Bonds8

About 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18550430) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18550430
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESCN(C)CCNC(=O)Nc1snc(C(S)c2cccc(C(=O)O)c2)c1C(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-22(2)7-6-19-17(26)20-15-11(14(18)23)12(21-28-15)13(27)9-4-3-5-10(8-9)16(24)25/h3-5,8,13,27H,6-7H2,1-2H3,(H2,18,23)(H,24,25)(H2,19,20,26)
InChIKeyGDTQVDCNDRNZOJ-UHFFFAOYSA-N
XLogP1.64
TPSA137.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18550430) is 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is CN(C)CCNC(=O)Nc1snc(C(S)c2cccc(C(=O)O)c2)c1C(N)=O.
What is the InChIKey of 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is GDTQVDCNDRNZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-22(2)7-6-19-17(26)20-15-11(14(18)23)12(21-28-15)13(27)9-4-3-5-10(8-9)16(24)25/h3-5,8,13,27H,6-7H2,1-2H3,(H2,18,23)(H,24,25)(H2,19,20,26).
What are the key properties of 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 423.52 g/mol, XLogP of 1.64, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-5-[2-(dimethylamino)ethylcarbamoylamino]-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18550430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).