N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C23H21FN6O2S2 — CID 2232196

IUPACN-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31)
InChIKeyLTFHXBCPBOVFTF-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.92
Rot. Bonds10

About N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 2232196) has the molecular formula C23H21FN6O2S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID2232196
Molecular FormulaC23H21FN6O2S2
Molecular Weight496.59 g/mol
Exact Mass496.12
IUPAC NameN-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31)
InChIKeyLTFHXBCPBOVFTF-UHFFFAOYSA-N
XLogP3.92
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 2232196) is N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is LTFHXBCPBOVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31).
What are the key properties of N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 496.59 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 2232196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).