4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

C16H17N3O2S — CID 135654109

IUPAC4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C16H17N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-2,5-6,10,17,20H,3-4,7-9H2/b17-15-
InChIKeyDHNHNORBRGPRHZ-ICFOKQHNSA-N
MW315.40 g/mol
LogP3.04
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 135654109) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
PubChem CID135654109
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C16H17N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-2,5-6,10,17,20H,3-4,7-9H2/b17-15-
InChIKeyDHNHNORBRGPRHZ-ICFOKQHNSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135906148
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796
4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135398804
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 136723856
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (CID 135654109) is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC1CCCO1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The InChIKey is DHNHNORBRGPRHZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-2,5-6,10,17,20H,3-4,7-9H2/b17-15-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 315.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135654109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).