N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H18ClN5O2S2 — CID 60564142

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18ClN5O2S2/c1-14(21(30)26-22-25-18-6-2-3-7-19(18)33-22)32-23-28-27-20(15-8-10-16(24)11-9-15)29(23)13-17-5-4-12-31-17/h2-12,14H,13H2,1H3,(H,25,26,30)
InChIKeyIIZXVDJBSUDPNP-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.97
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 60564142) has the molecular formula C23H18ClN5O2S2 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID60564142
Molecular FormulaC23H18ClN5O2S2
Molecular Weight496.02 g/mol
Exact Mass495.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18ClN5O2S2/c1-14(21(30)26-22-25-18-6-2-3-7-19(18)33-22)32-23-28-27-20(15-8-10-16(24)11-9-15)29(23)13-17-5-4-12-31-17/h2-12,14H,13H2,1H3,(H,25,26,30)
InChIKeyIIZXVDJBSUDPNP-UHFFFAOYSA-N
XLogP5.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
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N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421057
N-(1,3-benzothiazol-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2575691
N-(1,3-benzothiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17019563
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41417297
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 60564142) is N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IIZXVDJBSUDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S2/c1-14(21(30)26-22-25-18-6-2-3-7-19(18)33-22)32-23-28-27-20(15-8-10-16(24)11-9-15)29(23)13-17-5-4-12-31-17/h2-12,14H,13H2,1H3,(H,25,26,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.02 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 60564142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).