5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C25H19N5O4S2 — CID 118061301

IUPAC5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C25H19N5O4S2/c26-21(32)20-23(36-24(28-20)27-18-10-9-15-3-1-2-4-17(15)11-18)29-22(33)16-7-5-14(6-8-16)12-30-19(31)13-35-25(30)34/h1-11H,12-13H2,(H2,26,32)(H,27,28)(H,29,33)
InChIKeyRSPQQLDEVYQIIA-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.59
Rot. Bonds7

About 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118061301) has the molecular formula C25H19N5O4S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118061301
Molecular FormulaC25H19N5O4S2
Molecular Weight517.59 g/mol
Exact Mass517.09
IUPAC Name5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C25H19N5O4S2/c26-21(32)20-23(36-24(28-20)27-18-10-9-15-3-1-2-4-17(15)11-18)29-22(33)16-7-5-14(6-8-16)12-30-19(31)13-35-25(30)34/h1-11H,12-13H2,(H2,26,32)(H,27,28)(H,29,33)
InChIKeyRSPQQLDEVYQIIA-UHFFFAOYSA-N
XLogP4.59
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 118061301) is 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is RSPQQLDEVYQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S2/c26-21(32)20-23(36-24(28-20)27-18-10-9-15-3-1-2-4-17(15)11-18)29-22(33)16-7-5-14(6-8-16)12-30-19(31)13-35-25(30)34/h1-11H,12-13H2,(H2,26,32)(H,27,28)(H,29,33).
What are the key properties of 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).