N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide

C19H16ClN3O2S — CID 57436479

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C19H16ClN3O2S/c20-13-6-7-15-12(10-13)11-16(25-15)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9H2,(H,21,23)(H,22,24)
InChIKeyCDHMYCHNSDDIEW-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.93
Rot. Bonds6

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 57436479) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID57436479
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C19H16ClN3O2S/c20-13-6-7-15-12(10-13)11-16(25-15)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9H2,(H,21,23)(H,22,24)
InChIKeyCDHMYCHNSDDIEW-UHFFFAOYSA-N
XLogP4.93
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide (CID 57436479) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide is O=C(NCCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is CDHMYCHNSDDIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-13-6-7-15-12(10-13)11-16(25-15)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57436479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).