methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C19H21ClFN5O4S2 — CID 135159664

IUPACmethyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(/C=C\C(F)=C/CCl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NS(N)(=O)=O)CC2=C1C(=O)OC
InChIInChI=1S/C19H21ClFN5O4S2/c1-11(3-4-12(21)5-6-20)16-15(19(27)30-2)14-9-13(25-32(22,28)29)10-26(14)17(24-16)18-23-7-8-31-18/h3-5,7-8,13,16,25H,1,6,9-10H2,2H3,(H2,22,28,29)/b4-3-,12-5+/t13-,16-/m0/s1
InChIKeyONDCCKCSSFKEOF-XBUMMKJYSA-N
MW501.99 g/mol
LogP1.77
Rot. Bonds8

About methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159664) has the molecular formula C19H21ClFN5O4S2 and a molecular weight of 501.99 g/mol. Its IUPAC name is methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159664
Molecular FormulaC19H21ClFN5O4S2
Molecular Weight501.99 g/mol
Exact Mass501.07
IUPAC Namemethyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(/C=C\C(F)=C/CCl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NS(N)(=O)=O)CC2=C1C(=O)OC
InChIInChI=1S/C19H21ClFN5O4S2/c1-11(3-4-12(21)5-6-20)16-15(19(27)30-2)14-9-13(25-32(22,28)29)10-26(14)17(24-16)18-23-7-8-31-18/h3-5,7-8,13,16,25H,1,6,9-10H2,2H3,(H2,22,28,29)/b4-3-,12-5+/t13-,16-/m0/s1
InChIKeyONDCCKCSSFKEOF-XBUMMKJYSA-N
XLogP1.77
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159664) is methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is C=C(/C=C\C(F)=C/CCl)[C@@H]1N=C(c2nccs2)N2C[C@@H](NS(N)(=O)=O)CC2=C1C(=O)OC.
What is the InChIKey of methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is ONDCCKCSSFKEOF-XBUMMKJYSA-N. The full InChI is InChI=1S/C19H21ClFN5O4S2/c1-11(3-4-12(21)5-6-20)16-15(19(27)30-2)14-9-13(25-32(22,28)29)10-26(14)17(24-16)18-23-7-8-31-18/h3-5,7-8,13,16,25H,1,6,9-10H2,2H3,(H2,22,28,29)/b4-3-,12-5+/t13-,16-/m0/s1.
What are the key properties of methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 501.99 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3-[(3Z,5E)-7-chloro-5-fluorohepta-1,3,5-trien-2-yl]-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).