(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate

C21H22N4O4S — CID 155681193

IUPAC(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)OC)sc3c2)cc1
InChIInChI=1S/C21H22N4O4S/c1-21(2,19(27)28-3)11-24-20-25-15-9-6-13(10-16(15)30-20)18(26)29-14-7-4-12(5-8-14)17(22)23/h4-10H,11H2,1-3H3,(H3,22,23)(H,24,25)
InChIKeyCXLJZDSMQYTCJG-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.41
Rot. Bonds7

About (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate

(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155681193) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID155681193
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)OC)sc3c2)cc1
InChIInChI=1S/C21H22N4O4S/c1-21(2,19(27)28-3)11-24-20-25-15-9-6-13(10-16(15)30-20)18(26)29-14-7-4-12(5-8-14)17(22)23/h4-10H,11H2,1-3H3,(H3,22,23)(H,24,25)
InChIKeyCXLJZDSMQYTCJG-UHFFFAOYSA-N
XLogP3.41
TPSA127.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (CID 155681193) is (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)OC)sc3c2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is CXLJZDSMQYTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(2,19(27)28-3)11-24-20-25-15-9-6-13(10-16(15)30-20)18(26)29-14-7-4-12(5-8-14)17(22)23/h4-10H,11H2,1-3H3,(H3,22,23)(H,24,25).
What are the key properties of (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).