[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid

C20H17N5O3S2 — CID 68711305

IUPAC[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid
SMILESNc1ccccc1NC(=O)Cc1csc(N(Cc2nc3ccccc3s2)C(=O)O)n1
InChIInChI=1S/C20H17N5O3S2/c21-13-5-1-2-6-14(13)23-17(26)9-12-11-29-19(22-12)25(20(27)28)10-18-24-15-7-3-4-8-16(15)30-18/h1-8,11H,9-10,21H2,(H,23,26)(H,27,28)
InChIKeyCUEBMJHRGJYSMV-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.20
Rot. Bonds6

About [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid

[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid (PubChem CID 68711305) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid
PubChem CID68711305
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid
SMILESNc1ccccc1NC(=O)Cc1csc(N(Cc2nc3ccccc3s2)C(=O)O)n1
InChIInChI=1S/C20H17N5O3S2/c21-13-5-1-2-6-14(13)23-17(26)9-12-11-29-19(22-12)25(20(27)28)10-18-24-15-7-3-4-8-16(15)30-18/h1-8,11H,9-10,21H2,(H,23,26)(H,27,28)
InChIKeyCUEBMJHRGJYSMV-UHFFFAOYSA-N
XLogP4.20
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid?
The IUPAC name of [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid (CID 68711305) is [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid.
What is the SMILES notation for [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid?
The canonical SMILES for [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid is Nc1ccccc1NC(=O)Cc1csc(N(Cc2nc3ccccc3s2)C(=O)O)n1.
What is the InChIKey of [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid?
The InChIKey is CUEBMJHRGJYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c21-13-5-1-2-6-14(13)23-17(26)9-12-11-29-19(22-12)25(20(27)28)10-18-24-15-7-3-4-8-16(15)30-18/h1-8,11H,9-10,21H2,(H,23,26)(H,27,28).
What are the key properties of [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid?
[4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid has a molecular weight of 439.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-aminoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-(1,3-benzothiazol-2-ylmethyl)carbamic acid is sourced from PubChem (CID 68711305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).