ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate

C17H17N3O5S2 — CID 144749011

IUPACethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(O)c1nc2cc(OC)ccc2s1
InChIInChI=1S/C17H17N3O5S2/c1-3-25-17(23)20-13(21)10-6-7-26-15(10)19-14(22)16-18-11-8-9(24-2)4-5-12(11)27-16/h4-8,14,19,22H,3H2,1-2H3,(H,20,21,23)
InChIKeyHXMOEMCOVFQMDE-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.36
Rot. Bonds6

About ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 144749011) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate
PubChem CID144749011
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Nameethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(O)c1nc2cc(OC)ccc2s1
InChIInChI=1S/C17H17N3O5S2/c1-3-25-17(23)20-13(21)10-6-7-26-15(10)19-14(22)16-18-11-8-9(24-2)4-5-12(11)27-16/h4-8,14,19,22H,3H2,1-2H3,(H,20,21,23)
InChIKeyHXMOEMCOVFQMDE-UHFFFAOYSA-N
XLogP3.36
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581527
ethyl N-[2-[[2-(4-methoxyphenyl)acetyl]amino]thiophene-3-carbonyl]carbamate
CID 8719049
ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464997
methyl N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]thiophene-3-carbonyl]carbamate
CID 7158844
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
CID 41086519
ethyl N-[2-[(6-chloro-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464885
ethyl N-[2-[(2,4-dimethylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7192459
ethyl N-[2-[(5-methyl-1,2,4-oxadiazole-3-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581978
ethyl N-[2-[(6-methyl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121465032
methyl N-[2-[(2,4-dimethoxybenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167041
2-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)propan-1-ol
CID 82621598
ethyl N-[2-(2,1,3-benzoxadiazole-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464988

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate (CID 144749011) is ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(O)c1nc2cc(OC)ccc2s1.
What is the InChIKey of ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is HXMOEMCOVFQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-3-25-17(23)20-13(21)10-6-7-26-15(10)19-14(22)16-18-11-8-9(24-2)4-5-12(11)27-16/h4-8,14,19,22H,3H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[hydroxy-(5-methoxy-1,3-benzothiazol-2-yl)methyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 144749011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).