5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole

C13H16ClN3O4S2 — CID 69032014

IUPAC5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole
SMILESCCOC(=O)CNCCN(c1nc2cc(Cl)ccc2s1)S(=O)O
InChIInChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)8-15-5-6-17(23(19)20)13-16-10-7-9(14)3-4-11(10)22-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyKMQRKWGBYZRLLA-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.05
Rot. Bonds8

About 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole

5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole (PubChem CID 69032014) has the molecular formula C13H16ClN3O4S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole
PubChem CID69032014
Molecular FormulaC13H16ClN3O4S2
Molecular Weight377.88 g/mol
Exact Mass377.03
IUPAC Name5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole
SMILESCCOC(=O)CNCCN(c1nc2cc(Cl)ccc2s1)S(=O)O
InChIInChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)8-15-5-6-17(23(19)20)13-16-10-7-9(14)3-4-11(10)22-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyKMQRKWGBYZRLLA-UHFFFAOYSA-N
XLogP2.05
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole (CID 69032014) is 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole is CCOC(=O)CNCCN(c1nc2cc(Cl)ccc2s1)S(=O)O.
What is the InChIKey of 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole?
The InChIKey is KMQRKWGBYZRLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)8-15-5-6-17(23(19)20)13-16-10-7-9(14)3-4-11(10)22-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole?
5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole has a molecular weight of 377.88 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole is sourced from PubChem (CID 69032014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).