5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C25H21N5O3S2 — CID 23646681

IUPAC5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22?/m0/s1
InChIKeyCQVSNNWJZWEETM-AIBWNMTMSA-N
MW503.61 g/mol
LogP4.46
Rot. Bonds6

About 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 23646681) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID23646681
Molecular FormulaC25H21N5O3S2
Molecular Weight503.61 g/mol
Exact Mass503.11
IUPAC Name5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22?/m0/s1
InChIKeyCQVSNNWJZWEETM-AIBWNMTMSA-N
XLogP4.46
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 23646681) is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is CQVSNNWJZWEETM-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22?/m0/s1.
What are the key properties of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 503.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 23646681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).