N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide

C24H24Cl2N6O2S2 — CID 126352823

About N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide

N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide (PubChem CID 126352823) has the molecular formula C24H24Cl2N6O2S2 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
• PubChem CID: 126352823
• Molecular Formula: C24H24Cl2N6O2S2
• Molecular Weight: 563.54 g/mol
• Exact Mass: 562.08
• IUPAC Name: N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
• SMILES: CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C24H24Cl2N6O2S2/c1-4-32-21(20(13(2)3)29-22(34)14-9-10-15(25)16(26)11-14)30-31-24(32)35-12-19(33)28-23-27-17-7-5-6-8-18(17)36-23/h5-11,13,20H,4,12H2,1-3H3,(H,29,34)(H,27,28,33)/t20-/m0/s1
• InChIKey: MWRQYPOYUHVPTC-FQEVSTJZSA-N
• XLogP: 6.07
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide (CID 126352823) is N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

What is the InChIKey of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?

The InChIKey is MWRQYPOYUHVPTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2S2/c1-4-32-21(20(13(2)3)29-22(34)14-9-10-15(25)16(26)11-14)30-31-24(32)35-12-19(33)28-23-27-17-7-5-6-8-18(17)36-23/h5-11,13,20H,4,12H2,1-3H3,(H,29,34)(H,27,28,33)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?

N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide has a molecular weight of 563.54 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 126352823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).